AmberInpcrdFile

class openmm.app.amberinpcrdfile.AmberInpcrdFile(file, loadVelocities=None, loadBoxVectors=None)

AmberInpcrdFile parses an AMBER inpcrd file and loads the data stored in it.

__init__(file, loadVelocities=None, loadBoxVectors=None)

Load an inpcrd file.

An inpcrd file contains atom positions and, optionally, velocities and periodic box dimensions.

Parameters

• file (str) – The name of the file to load

• loadVelocities (bool) – Deprecated. Velocities are loaded automatically if present

• loadBoxVectors (bool) – Deprecated. Box vectors are loaded automatically if present

Methods

__init__(file[, loadVelocities, loadBoxVectors])	Load an inpcrd file.
getBoxVectors([asNumpy])	Get the periodic box vectors.
getPositions([asNumpy])	Get the atomic positions.
getVelocities([asNumpy])	Get the atomic velocities.

getPositions(asNumpy=False)

Get the atomic positions.

Parameters

asNumpy (bool=False) – if true, the values are returned as a numpy array instead of a list of Vec3s

getVelocities(asNumpy=False)

Get the atomic velocities.

Parameters

asNumpy (bool=False) – if true, the vectors are returned as numpy arrays instead of Vec3s

getBoxVectors(asNumpy=False)

Get the periodic box vectors.

Parameters

asNumpy (bool=False) – if true, the values are returned as a numpy array instead of a list of Vec3s